# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93cfbf9d-7438-4cf5-9f5b-6e45611bebeb/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for NaGaSiO4 / P6_3 (173) / materials id 560632](https://mdr.nims.go.jp/datasets/9015d273-fee3-41a0-882f-81d820fb2dbb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  12</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  12</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/POSCAR-unitcell Na Ga Si O   1.0     8.7544631099999997    0.0000000000000000    0.0000000000000000    -4.3772315500000003    7.5815874599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2744897300000009 Na Ga Si O   6   6   6  24Direct   0.6666666700000000  0.3333333300000000  0.0640495600000000   0.0000000000000000  0.0000000000000000  0.0739471000000000   0.3333333300000000  0.6666666700000000  0.5640495599999999   0.6666666700000000  0.3333333300000000  0.4889680300000000   0.0000000000000000  0.0000000000000000  0.5739471000000000   0.3333333300000000  0.6666666700000000  0.9889680300000000   0.6571727100000000  0.9717813300000000  0.2501728600000000   0.3428272900000000  0.0282186700000000  0.7501728599999999   0.3146086100000000  0.3428272900000000  0.2501728600000000   0.0282186700000000  0.6853913899999999  0.2501728600000000   0.6853913899999999  0.6571727100000000  0.7501728599999999   0.9717813300000000  0.3146086100000000  0.7501728599999999   0.6833905800000000  0.6581962500000000  0.3649331000000000   0.3418037500000000  0.0251943500000000  0.3649331000000000   0.6581962500000000  0.9748056500000000  0.8649331000000000   0.0251943500000000  0.6833905800000000  0.8649331000000000   0.9748056500000000  0.3166094200000000  0.3649331000000000   0.3166094200000000  0.3418037500000000  0.8649331000000000   0.7789727900000000  0.1896201800000000  0.8809949800000000   0.1165552900000000  0.7353859700000001  0.0443379500000000   0.5893526099999999  0.7789727900000000  0.3809949800000000   0.2210272100000000  0.8103798200000000  0.3809949800000000   0.4106473900000000  0.2210272100000000  0.8809949800000000   0.4648201900000000  0.9111823800000000  0.7818974500000000   0.2370738100000000  0.1047113200000000  0.2623754100000000   0.4463621900000000  0.5351798100000000  0.7818974500000000   0.6188306800000001  0.8834447100000000  0.0443379500000000   0.8676375100000000  0.7629261899999999  0.2623754100000000   0.8103798200000000  0.5893526099999999  0.8809949800000000   0.8834447100000000  0.2646140300000000  0.5443379500000001   0.1047113200000000  0.8676375100000000  0.7623754100000000   0.1896201800000000  0.4106473900000000  0.3809949800000000   0.2646140300000000  0.3811693200000000  0.0443379500000000   0.1323624900000000  0.2370738100000000  0.7623754100000000   0.5351798100000000  0.0888176200000000  0.2818974500000000   0.5536378100000000  0.4648201900000000  0.2818974500000000   0.0888176200000000  0.5536378100000000  0.7818974500000000   0.7353859700000001  0.6188306800000001  0.5443379500000001   0.8952886799999999  0.1323624900000000  0.2623754100000000   0.7629261899999999  0.8952886799999999  0.7623754100000000   0.9111823800000000  0.4463621900000000  0.2818974500000000   0.3811693200000000  0.1165552900000000  0.5443379500000001vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000